5-nitro-6-(trifluoromethyl)-1H-indole

• ChemBase ID: 45080
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(c([N+](=O)[O-])cc2c(c1)[nH]cc2)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc2cc[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)6-4-7-5(1-2-13-7)3-8(6)14(15)16/h1-4,13H
• InChIKey: RPVSQSQWFUXBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-6-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 5-nitro-6-(trifluoromethyl)-1H-indole
• Synonyms: 5-Nitro-6-(trifluoromethyl)-1H-indole

Database IDs

• MDL Number: MFCD12827792
• PubChem SID: 162049843
• PubChem CID: 45588319

CALCULATED PROPERTIES

• Acid pKa: 15.191461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8898404
• LogD (pH = 7.4): 2.8898404
• Log P: 2.8898404
• Molar Refractivity: 50.4429 cm^3
• Polarizability: 18.609627 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%